Multicomponent syntheses of pyrazoles via (3 + 2)-cyclocondensation and (3 + 2)-cycloaddition key steps
Ignaz Betcke, Alissa C. Götzinger, Maryna M. Kornet and Thomas J. J. Müller
Beilstein J. Org. Chem. 2024, 20, 2024–2077.
https://doi.org/10.3762/bjoc.20.178
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C19H20N3O4P |
| Molecular Weight | 385.35 g/mol |
| Exact Mass | 385.1191 Da |
| InChI |
InChI=1S/C19H20N3O4P/c1-25-27(24,26-2)19-16(15-11-7-4-8-12-15)17(21-22-19)18(23)20-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H,20,23)(H,21,22)
|
| InChIKey |
IBWAJORWOSJCSO-UHFFFAOYSA-N
|
| SMILES |
COP(=O)(C1=C(C2=CC=CC=C2)C(=NN1)C(=O)NCC3=CC=CC=C3)OC
|
| Number of Atoms | 47 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 18 |
| XLogP | 2.5 |
